(2,6-ditert-butyl-4-methylphenoxy)-dihexylalumane

C27H49AlO — CID 139981458

IUPAC(2,6-ditert-butyl-4-methylphenoxy)-dihexylalumane
SMILESCCCCCC[Al](CCCCCC)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C
InChIInChI=1S/C15H24O.2C6H13.Al/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;2*1-3-5-6-4-2;/h8-9,16H,1-7H3;2*1,3-6H2,2H3;/q;;;+1/p-1
InChIKeyRSEGLHGIWOMZCV-UHFFFAOYSA-M
MW416.67 g/mol
LogP9.12
Rot. Bonds12

About (2,6-ditert-butyl-4-methylphenoxy)-dihexylalumane

(2,6-ditert-butyl-4-methylphenoxy)-dihexylalumane (PubChem CID 139981458) has the molecular formula C27H49AlO and a molecular weight of 416.67 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylphenoxy)-dihexylalumane.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylphenoxy)-dihexylalumane
PubChem CID139981458
Molecular FormulaC27H49AlO
Molecular Weight416.67 g/mol
Exact Mass416.36
IUPAC Name(2,6-ditert-butyl-4-methylphenoxy)-dihexylalumane
SMILESCCCCCC[Al](CCCCCC)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C
InChIInChI=1S/C15H24O.2C6H13.Al/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;2*1-3-5-6-4-2;/h8-9,16H,1-7H3;2*1,3-6H2,2H3;/q;;;+1/p-1
InChIKeyRSEGLHGIWOMZCV-UHFFFAOYSA-M
XLogP9.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.67
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(2,6-ditert-butyl-4-methylphenoxy)-hexylalumane
CID 141049928
[2-tert-butyl-6-(3-tert-butyl-2-diethylalumanyloxy-5-methylphenyl)sulfanyl-4-methylphenoxy]-diethylalumane
CID 87580527
dihexyl-(4-methylphenoxy)alumane
CID 139948347
dioctyl-(2,3,4,5,6-pentafluorophenoxy)alumane
CID 87560332
bis(2,6-ditert-butyl-4-methylphenoxy)-[(2-methylpropan-2-yl)oxy]alumane
CID 22607035
(2-tert-butyl-4,6-dimethylphenoxy)-bis(2-methylpropyl)alumane
CID 139747426
(3-tert-butyl-5-methyl-2-pentoxyphenyl)-chloro-diethylsilane
CID 69041583
2-tert-butyl-1,4-dimethylbenzene;pentane
CID 142249583
2-tert-butyl-4-methyl-6-pentylphenol
CID 58210348
(2,6-ditert-butyl-4-methylphenyl) propanoate
CID 5105672
ethane;2-hexoxy-1,3,5-trimethylbenzene
CID 143283157
1,3-ditert-butyl-5-ethynyl-2-hexoxybenzene
CID 102036487

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylphenoxy)-dihexylalumane?
The IUPAC name of (2,6-ditert-butyl-4-methylphenoxy)-dihexylalumane (CID 139981458) is (2,6-ditert-butyl-4-methylphenoxy)-dihexylalumane.
What is the SMILES notation for (2,6-ditert-butyl-4-methylphenoxy)-dihexylalumane?
The canonical SMILES for (2,6-ditert-butyl-4-methylphenoxy)-dihexylalumane is CCCCCC[Al](CCCCCC)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C.
What is the InChIKey of (2,6-ditert-butyl-4-methylphenoxy)-dihexylalumane?
The InChIKey is RSEGLHGIWOMZCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H24O.2C6H13.Al/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;2*1-3-5-6-4-2;/h8-9,16H,1-7H3;2*1,3-6H2,2H3;/q;;;+1/p-1.
What are the key properties of (2,6-ditert-butyl-4-methylphenoxy)-dihexylalumane?
(2,6-ditert-butyl-4-methylphenoxy)-dihexylalumane has a molecular weight of 416.67 g/mol, XLogP of 9.12, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylphenoxy)-dihexylalumane is sourced from PubChem (CID 139981458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).